MAGNDATA - Collection of Magnetic Structures

MAGNDATA

Collection of Magnetic Structures

MAGNDATA: A Collection of magnetic structures with portable cif-type files

working...

Magnetic structure with all atoms

Magnetic structure with only magnetic atoms

N	(x,y,z)	Seitz notation
1	x,y,z,+1	{ 1 \| 0 }
2	-x+1/2,-y,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
3	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
4	x,-y+1/2,z,+1	{ m₀₁₀ \| 0 1/2 0 }
5	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 }
6	-x,y+1/2,-z,-1	{ 2'₀₁₀ \| 0 1/2 0 }
7	-x,-y,-z,-1	{ -1' \| 0 }
8	x+1/2,y,-z+1/2,-1	{ m'₀₀₁ \| 1/2 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-x,y,z,+1	m₁₀₀
4	x,-y,z,+1	m₀₁₀
5	x,-y,-z,-1	2'₁₀₀
6	-x,y,-z,-1	2'₀₁₀
7	-x,-y,-z,-1	-1'
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
Pd1	Pd	0.11300	0.25000	0.40700	4
Pd2	Pd	0.16200	0.25000	0.74600	4

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.09300	0.25000	0.07200	0,m_y,0	4.00000
2	0.40700	0.75000	0.57200	0,-m_y,0	-4.00000
3	0.59300	0.25000	0.42800	0,m_y,0	4.00000
4	0.90700	0.75000	0.92800	0,-m_y,0	-4.00000

Atom	x	y	z
1	0.11300	0.25000	0.40700
2	0.38700	0.75000	0.90700
3	0.61300	0.25000	0.09300
4	0.88700	0.75000	0.59300

Atom	x	y	z
1	0.16200	0.25000	0.74600
2	0.33800	0.75000	0.24600
3	0.66200	0.25000	0.75400
4	0.83800	0.75000	0.25400

Reference: G. Kadar, E. Kren, M. Marton, J. Phys. Chem. Solids (1972) 33 212 - 215
DOI: 10.1016/S0022-3697(72)80069-6
Atomic positions from: ICSD #247774

Parent space group (paramagnetic phase): Pnma (#62)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 415(10) K
Experiment Temperature: 77 K

Lattice parameters of the magnetic unit cell:
5.47300 4.05500 8.15100 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pnma' (#62.445) (standard setting)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'mm (8.3.26)
    [View symmetry operations]
Symmetry-adapted form of material tensors via
Symmetry-adapted form of material tensors for domain-related equivalent structures via

Positions and magnetic moments of symmetry independent atoms:
From now on, magnetic atoms are in boldface and colored in red. Magnetic moments are expressed in units of μB

     [Show only magnetic atoms]                                             Use MVISUALIZE to:
     [Show all the atoms]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.09300	0.25000	0.07200	4	0,m_y,0	0.0	4.	0.0	4.00

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.09300	0.25000	0.07200	0,m_y,0	4.00000
2	0.40700	0.75000	0.57200	0,-m_y,0	-4.00000
3	0.59300	0.25000	0.42800	0,m_y,0	4.00000
4	0.90700	0.75000	0.92800	0,-m_y,0	-4.00000

[Show all magnetic atoms in unit cell and their moment relations]

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2-	1	1	primary	1

Comments:

NPD
Positional structure at 293K used here is taken from a more modern study, retrieved from the ICSD

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep

Bilbao Crystallographic Server
https://www.cryst.ehu.es

For comments, please mail to
administrador.bcs@ehu.eus

MAGNDATA: A Collection of magnetic structures with portable cif-type files

MnPd2 (#0.798)

MnPd₂ (#0.798)